N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-[3-(trifluoromethyl)phenyl]ethyl)-N-methylcyclopropanecarboxamide

• ChemBase编号: 314680
• 分子式: C27H33F3N2O3
• 平均质量: 490.5577296
• 单一同位素质量: 490.24432759
• SMILES: C(=O)(N(C(Cc1cc(C(F)(F)F)ccc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1)C)C1CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)C1CC1)C)Cc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C27H33F3N2O3/c1-31(26(34)20-6-7-20)24(15-18-4-3-5-22(14-18)27(28,29)30)19-10-12-32(13-11-19)17-21-16-23(35-2)8-9-25(21)33/h3-5,8-9,14,16,19-20,24,33H,6-7,10-13,15,17H2,1-2H3
• InChIKey: ANSRGVKJWNQUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-[3-(trifluoromethyl)phenyl]ethyl)-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-(1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-[3-(trifluoromethyl)phenyl]ethyl)-N-methylcyclopropanecarboxamide
• 别名: N-{1-[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]-2-[3-(trifluoromethyl)phenyl]ethyl}-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.544339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7189403
• LogD (pH = 7.4): 3.3134394
• Log P: 4.2771015
• 摩尔折射率: 129.9958 cm^3
• 极化性: 49.236614 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7